GENERAL INFO

Title: 000152038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 F 1 N 3 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -878.227595548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7203 0.2682 1.5743 4.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1193 -106.2097 -100.1274 -1.9179 3.3689 -2.9594

JOB |

Energies

Energy Value Units
SCF Done: -878.227601784 Eh
Zero-point correction 0.241819 Eh
Thermal correction to Energy 0.258834 Eh
Thermal correction to Enthalpy 0.259778 Eh
Thermal correction to Gibbs Free Energy 0.194188 Eh
Sum of electronic and zero-point Energies -877.985783 Eh
Sum of electronic and thermal Energies -877.968768 Eh
Sum of electronic and thermal Enthalpies -877.967824 Eh
Sum of electronic and thermal Free Energies -878.033413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7088 0.1689 1.6213 4.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9410 -106.5402 -99.9825 -2.0772 3.8459 -2.6147

Report data Creative Commons License
This HTML file Creative Commons License